3-[(6-methoxypyrimidin-4-yl)amino]-7-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 538877
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: N1C(=O)C(c2c1c(ccc2)C)Nc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NC1C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C14H14N4O2/c1-8-4-3-5-9-12(8)18-14(19)13(9)17-10-6-11(20-2)16-7-15-10/h3-7,13H,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: NHDAOTQCANPKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-methoxypyrimidin-4-yl)amino]-7-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[(6-methoxypyrimidin-4-yl)amino]-7-methyl-1,3-dihydroindol-2-one
• 别名: 3-[(6-methoxypyrimidin-4-yl)amino]-7-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.661585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.872743
• LogD (pH = 7.4): 1.9416897
• Log P: 1.9426476
• 摩尔折射率: 77.7093 cm^3
• 极化性: 27.719963 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.95
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3